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BioLiP

PDB CCD ID: JCL
Number of entries in BioLiP: 5
Chemical formula: C8 H12 Cl N2 O6 P
InChI: InChI=1S/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)
InChIKey: DAUATIBSDSXXHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCOP(=O)(O)O)CC1=C(NC(=O)NC1=O)Cl
ACDLabs 10.04ClC1=C(C(=O)NC(=O)N1)CCCCOP(=O)(O)O
CACTVS 3.341O[P](O)(=O)OCCCCC1=C(Cl)NC(=O)NC1=O
Name:4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE
ChEMBL: CHEMBL500082
DrugBank: DB08016
ZINC: ZINC000040976115
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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